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BDBM23548

E3L000685
Internal ID: BDB000685
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000685/BDB000685.sdf
Basic Properties
Compound ID
E3L000685
Internal ID
BDB000685
Molecular formula
C16H9BrClNO3
Molecular weight
378.609000
Exact mass
376.945433
XLogP
4.4612
TPSA
59.3100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4400.00000000 nM
2 activity record(s) imported
InChIKey
IUBMSLQOIUSAFA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O
Aliases
BDBM23548 (preferred) 8-bromo-6-chloro-2-oxo-N-phenyl-2H-chromene-3-carboxamide (source_name) BDBM23548 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23548 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23548 Open - 10.1021/jm8002697; 10.1016/j.ejmech.2016.01.023 PMID: 18459730; 26827162
PubChem CID24860440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000685/BDB000685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000685/BDB000685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000685/BDB000685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000685/BDB000685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000685/BDB000685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23548 IC50 16000 nM Low DOI: 10.1016/j.ejmech.2016.01.023
PMID: 26827162 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23548 IC50 4400 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1